Failure in dsyev - Itanium2 MKL6
James A.J. Fitzpatrick
j.fitzpatrick at bristol.ac.uk
Sat Aug 2 11:31:53 BST 2003
Hi,
I managed to get molpro 2002 to compile and link with the Itanium2 MKL6 libs
using efc v7.1 on a quad proc itanium box (thanks to all the help from other
users :) ), but molpro fails when it trys to evaluate the integrals at the
start of a calculation with the following error message...
NUCLEAR REPULSION ENERGY 58.87341966
? Error
? failure in dsyev
? The problem occurs in diag2
ERROR EXIT
CURRENT STACK: MAIN
Looking in the source code, I found a comment in src/util/util.f near to
where the
write statement for the above error is situated stating
C Some vendor LAPACK libraries (e.g., on NEC) fail in DSYEV, even
C though only the lower triangular part of the matrix is needed.
Any info on a possible fix would be helpful.
Thanks in advance,
James.
---
James A.J. Fitzpatrick
Laser Chemistry and Dynamics Group
School of Chemistry, Cantock's Close, Bristol BS8 1TS, UK.
Telephone (Office) : +44 117 928 9938,
Telephone (Lab) : +44 117 928 8187
Fax : +44 117 925 0612
E-mail : j.fitzpatrick at bris.ac.uk
Web : http://www.chm.bris.ac.uk/~chjajf
More information about the Molpro-user
mailing list